I know about that
But i don't get compile
I receive a lot of compilation errors
But a find a other tool
http://sw-tools.pdb.org/apps/CIFTr/index.html
It's very simple
But i'm developing a bioinformatics tool using C++ with QT
for platforms linux, MAC OS X and windows
It's necessary to me put a f
Hi,
I'm attempting to use the MMFF94 forcefield to generate partial charges. I
noticed that the molecule whose smiles is Oc1ncccn1 (aka a phenol with two
carbons switched to nitrogens) gave the atom type 29 to the hydrogen
attached to the oxygen.
Looking into the code in forcefields/forcefieldmmf
Can you explain what parts of the file are not compatible that you are
looking at? Residue numbering? Temperature Factors? Testing briefly, it
appears the coordinates agree, so knowing that fields you are looking to
preserve would be useful.
-David
On Sat, Apr 12, 2014 at 3:20 PM, Wellisson Gonç
